(3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran

C18H32O — CID 121489621

IUPAC(3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran
SMILESC[C@@H]1C(C)(C)[C@@H]2[C@H]3OC(C)(C)C[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C18H32O/c1-11-17(4,5)13-9-8-12-10-16(2,3)19-15(12)14(13)18(11,6)7/h11-15H,8-10H2,1-7H3/t11-,12-,13+,14-,15-/m0/s1
InChIKeyHUYXPANWJVOYCI-RMEBNNNOSA-N
MW264.45 g/mol
LogP4.90
Rot. Bonds

About (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran

(3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran (PubChem CID 121489621) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran.

Molecular Properties

Compound Name(3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran
PubChem CID121489621
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name(3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran
SMILESC[C@@H]1C(C)(C)[C@@H]2[C@H]3OC(C)(C)C[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C18H32O/c1-11-17(4,5)13-9-8-12-10-16(2,3)19-15(12)14(13)18(11,6)7/h11-15H,8-10H2,1-7H3/t11-,12-,13+,14-,15-/m0/s1
InChIKeyHUYXPANWJVOYCI-RMEBNNNOSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran with MolForge

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Related Compounds

7-methoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 142607560
2-methylbicyclo[2.2.0]hexan-2-amine
CID 123842739
2,2,7-trimethylbicyclo[2.2.1]heptane
CID 18669850
(2S)-1,2,3,3-tetramethylbicyclo[2.2.1]heptane
CID 148935877
2,2,4-trimethylbicyclo[5.2.0]nonane
CID 123508525
(4R,6S)-4-chloro-2,2,6-trimethyloxane
CID 131845462
3,7,7-trimethylbicyclo[4.1.0]heptan-2-amine
CID 87633849
(1S,2R,6S,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 12513637
7-fluoro-8,8-dimethyl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
CID 22156449
4,5-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[3.2.0]heptane]
CID 581269
[(2R,6R,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.2.2.02,7]dodecan-4-yl]methanamine
CID 163709122
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 171038638

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran?
The IUPAC name of (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran (CID 121489621) is (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran.
What is the SMILES notation for (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran?
The canonical SMILES for (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran is C[C@@H]1C(C)(C)[C@@H]2[C@H]3OC(C)(C)C[C@@H]3CC[C@H]2C1(C)C.
What is the InChIKey of (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran?
The InChIKey is HUYXPANWJVOYCI-RMEBNNNOSA-N. The full InChI is InChI=1S/C18H32O/c1-11-17(4,5)13-9-8-12-10-16(2,3)19-15(12)14(13)18(11,6)7/h11-15H,8-10H2,1-7H3/t11-,12-,13+,14-,15-/m0/s1.
What are the key properties of (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran?
(3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran has a molecular weight of 264.45 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,7S,8aR,8bS)-2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran is sourced from PubChem (CID 121489621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).