(4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol

C19H28O3 — CID 12011179

IUPAC(4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol
SMILESC=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(O)[C@@H]1CCc1ccoc1
InChIInChI=1S/C19H28O3/c1-14-4-7-17-18(2,13-20)9-3-10-19(17,21)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17,20-21H,1,3-7,9-10,13H2,2H3/t16-,17-,18+,19-/m1/s1
InChIKeyGHWVPMFSXMFAIQ-AKHDSKFASA-N
MW304.43 g/mol
LogP3.71
Rot. Bonds4

About (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol

(4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol (PubChem CID 12011179) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol
PubChem CID12011179
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol
SMILESC=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(O)[C@@H]1CCc1ccoc1
InChIInChI=1S/C19H28O3/c1-14-4-7-17-18(2,13-20)9-3-10-19(17,21)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17,20-21H,1,3-7,9-10,13H2,2H3/t16-,17-,18+,19-/m1/s1
InChIKeyGHWVPMFSXMFAIQ-AKHDSKFASA-N
XLogP3.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 118736290
(1S,4aR,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11869600
cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
CID 155539245
(1S,4aR,5S,8aR)-N-(2-aminoethyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 169409560
(1S,4aS,5R,8aS)-N,N-diethyl-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 122195549
methyl 2-[[(1S,4aR,5S,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]amino]acetate
CID 171118151
N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 5093733
4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 74333098
(1R,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
CID 71681687
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
(1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane
CID 52939469
3-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]furan
CID 72726849

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol?
The IUPAC name of (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol (CID 12011179) is (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol is C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(O)[C@@H]1CCc1ccoc1.
What is the InChIKey of (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol?
The InChIKey is GHWVPMFSXMFAIQ-AKHDSKFASA-N. The full InChI is InChI=1S/C19H28O3/c1-14-4-7-17-18(2,13-20)9-3-10-19(17,21)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17,20-21H,1,3-7,9-10,13H2,2H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol?
(4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol has a molecular weight of 304.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8R,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-8-methyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 12011179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).