(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

C26H40O4 — CID 11732472

IUPAC(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCOCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4[C@H](C#CCC(C)C)OC(=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H40O4/c1-17(2)7-6-8-22-23-20-10-9-18-15-19(29-16-28-5)11-13-25(18,3)21(20)12-14-26(23,4)24(27)30-22/h17-23H,7,9-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,25-,26-/m0/s1
InChIKeySLXXMLOVQJXMHD-MSCMAPCGSA-N
MW416.60 g/mol
LogP5.20
Rot. Bonds4

About (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (PubChem CID 11732472) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
PubChem CID11732472
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCOCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4[C@H](C#CCC(C)C)OC(=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H40O4/c1-17(2)7-6-8-22-23-20-10-9-18-15-19(29-16-28-5)11-13-25(18,3)21(20)12-14-26(23,4)24(27)30-22/h17-23H,7,9-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,25-,26-/m0/s1
InChIKeySLXXMLOVQJXMHD-MSCMAPCGSA-N
XLogP5.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one with MolForge

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Related Compounds

[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062
(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
CID 86731981
(3R,5R,8R,9R,10R,13R)-3-(methoxymethoxy)-10,13-dimethyl-17-[2-(2-methylpropoxy)ethyl]-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene
CID 140673061
[17-(2-hydroxyacetyl)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 118159865
(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 121474135
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86731984
(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 56953665
[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate
CID 90350337
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dimethyl phosphate
CID 10435946
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454248
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (CID 11732472) is (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is COCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4[C@H](C#CCC(C)C)OC(=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is SLXXMLOVQJXMHD-MSCMAPCGSA-N. The full InChI is InChI=1S/C26H40O4/c1-17(2)7-6-8-22-23-20-10-9-18-15-19(29-16-28-5)11-13-25(18,3)21(20)12-14-26(23,4)24(27)30-22/h17-23H,7,9-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,25-,26-/m0/s1.
What are the key properties of (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 416.60 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 11732472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).