(1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol

C20H30O3 — CID 11823304

IUPAC(1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol
SMILESCC1(C)CCC[C@@]23CO[C@@](C)(CC[C@@H]12)[C@@H]3[C@@H](O)Cc1ccoc1
InChIInChI=1S/C20H30O3/c1-18(2)7-4-8-20-13-23-19(3,9-5-16(18)20)17(20)15(21)11-14-6-10-22-12-14/h6,10,12,15-17,21H,4-5,7-9,11,13H2,1-3H3/t15-,16-,17-,19-,20+/m0/s1
InChIKeyHHLVVSUTGBWSQY-VDWQKOAOSA-N
MW318.46 g/mol
LogP4.19
Rot. Bonds3

About (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol

(1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol (PubChem CID 11823304) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol
PubChem CID11823304
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol
SMILESCC1(C)CCC[C@@]23CO[C@@](C)(CC[C@@H]12)[C@@H]3[C@@H](O)Cc1ccoc1
InChIInChI=1S/C20H30O3/c1-18(2)7-4-8-20-13-23-19(3,9-5-16(18)20)17(20)15(21)11-14-6-10-22-12-14/h6,10,12,15-17,21H,4-5,7-9,11,13H2,1-3H3/t15-,16-,17-,19-,20+/m0/s1
InChIKeyHHLVVSUTGBWSQY-VDWQKOAOSA-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)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol?
The IUPAC name of (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol (CID 11823304) is (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol.
What is the SMILES notation for (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol?
The canonical SMILES for (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol is CC1(C)CCC[C@@]23CO[C@@](C)(CC[C@@H]12)[C@@H]3[C@@H](O)Cc1ccoc1.
What is the InChIKey of (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol?
The InChIKey is HHLVVSUTGBWSQY-VDWQKOAOSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(2)7-4-8-20-13-23-19(3,9-5-16(18)20)17(20)15(21)11-14-6-10-22-12-14/h6,10,12,15-17,21H,4-5,7-9,11,13H2,1-3H3/t15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol?
(1S)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol 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)-2-(furan-3-yl)-1-[(1R,6S,9S,12S)-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]ethanol is sourced from PubChem (CID 11823304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).