(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol

C20H30O3 — CID 162915590

IUPAC(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol
SMILESC[C@H]1C[C@@H]2OC[C@@]3(C)CCC[C@](C)([C@@H]23)[C@]1(O)CCc1ccoc1
InChIInChI=1S/C20H30O3/c1-14-11-16-17-18(2,13-23-16)7-4-8-19(17,3)20(14,21)9-5-15-6-10-22-12-15/h6,10,12,14,16-17,21H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17-,18+,19+,20-/m0/s1
InChIKeyGKCSXFCULKOUJN-QYEVSOCMSA-N
MW318.46 g/mol
LogP4.19
Rot. Bonds3

About (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol

(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol (PubChem CID 162915590) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol.

Molecular Properties

Compound Name(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol
PubChem CID162915590
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol
SMILESC[C@H]1C[C@@H]2OC[C@@]3(C)CCC[C@](C)([C@@H]23)[C@]1(O)CCc1ccoc1
InChIInChI=1S/C20H30O3/c1-14-11-16-17-18(2,13-23-16)7-4-8-19(17,3)20(14,21)9-5-15-6-10-22-12-15/h6,10,12,14,16-17,21H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17-,18+,19+,20-/m0/s1
InChIKeyGKCSXFCULKOUJN-QYEVSOCMSA-N
XLogP4.19
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol with MolForge

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Related Compounds

(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
(1S,4aS,5S,6S,8S,8aS)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 98570949
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 20598207
methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 24848696
(3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
CID 24867649
4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
CID 162873664
(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol
CID 163070912
1-[3-[2-(furan-3-yl)ethyl]-3-hydroxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one
CID 163060591
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
(1'S,2R,3'R,4R,4'S,4'aR,8'aS)-4'-[2-(furan-3-yl)ethyl]-2,3',4',8'a-tetramethylspiro[1,3-dioxolane-4,8'-2,3,4a,5,6,7-hexahydro-1H-naphthalene]-1',2-diol
CID 168679656
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
[(1S,4R,4aR,5S,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 10810532

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol?
The IUPAC name of (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol (CID 162915590) is (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol.
What is the SMILES notation for (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol?
The canonical SMILES for (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol is C[C@H]1C[C@@H]2OC[C@@]3(C)CCC[C@](C)([C@@H]23)[C@]1(O)CCc1ccoc1.
What is the InChIKey of (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol?
The InChIKey is GKCSXFCULKOUJN-QYEVSOCMSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-11-16-17-18(2,13-23-16)7-4-8-19(17,3)20(14,21)9-5-15-6-10-22-12-15/h6,10,12,14,16-17,21H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol?
(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol has a molecular weight of 318.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol is sourced from PubChem (CID 162915590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).