(1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one

C24H30O6 — CID 162820338

IUPAC(1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one
SMILESC=CC[C@]12C[C@H](OC)C(=O)[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2OC(=C)C
InChIInChI=1S/C24H30O6/c1-7-10-23-12-19(26-5)21(25)24(27-6,22(23)30-14(2)3)20(15(23)4)16-8-9-17-18(11-16)29-13-28-17/h7-9,11,15,19-20,22H,1-2,10,12-13H2,3-6H3/t15-,19-,20-,22+,23-,24+/m0/s1
InChIKeyNSIIXMNLFMUKHP-UUFSUHCXSA-N
MW414.50 g/mol
LogP4.00
Rot. Bonds7

About (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one

(1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one (PubChem CID 162820338) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one
PubChem CID162820338
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one
SMILESC=CC[C@]12C[C@H](OC)C(=O)[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2OC(=C)C
InChIInChI=1S/C24H30O6/c1-7-10-23-12-19(26-5)21(25)24(27-6,22(23)30-14(2)3)20(15(23)4)16-8-9-17-18(11-16)29-13-28-17/h7-9,11,15,19-20,22H,1-2,10,12-13H2,3-6H3/t15-,19-,20-,22+,23-,24+/m0/s1
InChIKeyNSIIXMNLFMUKHP-UUFSUHCXSA-N
XLogP4.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one
CID 163047324
(1R,5S,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 163068140
2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 600366
(1S,2R,5R,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-diol
CID 162919781
(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 23281533
7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 73095608
7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-diol
CID 163026380
(1R,6R,7R,8R,9S)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-5-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one
CID 162998508
(1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162860299
7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 14132415
(1R,2R,3R,5S,6S,7R)-2-hydroxy-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-8-one
CID 162926119
(1R,5R,6R,7R)-7-(1,3-benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 10569137

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one (CID 162820338) is (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one is C=CC[C@]12C[C@H](OC)C(=O)[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2OC(=C)C.
What is the InChIKey of (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one?
The InChIKey is NSIIXMNLFMUKHP-UUFSUHCXSA-N. The full InChI is InChI=1S/C24H30O6/c1-7-10-23-12-19(26-5)21(25)24(27-6,22(23)30-14(2)3)20(15(23)4)16-8-9-17-18(11-16)29-13-28-17/h7-9,11,15,19-20,22H,1-2,10,12-13H2,3-6H3/t15-,19-,20-,22+,23-,24+/m0/s1.
What are the key properties of (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one?
(1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one has a molecular weight of 414.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 162820338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).