(7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one

C20H24O3 — CID 138113973

IUPAC(7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one
SMILESCC1CCC2=C(C=CC=C[C@@]1(C)CCc1ccoc1)C(=O)OC2
InChIInChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/t15?,20-/m0/s1
InChIKeyYOTWCVLUMOQAFC-MBABXSBOSA-N
MW312.41 g/mol
LogP4.61
Rot. Bonds3

About (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one

(7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one (PubChem CID 138113973) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one.

Molecular Properties

Compound Name(7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one
PubChem CID138113973
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one
SMILESCC1CCC2=C(C=CC=C[C@@]1(C)CCc1ccoc1)C(=O)OC2
InChIInChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/t15?,20-/m0/s1
InChIKeyYOTWCVLUMOQAFC-MBABXSBOSA-N
XLogP4.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one?
The IUPAC name of (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one (CID 138113973) is (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one.
What is the SMILES notation for (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one?
The canonical SMILES for (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one is CC1CCC2=C(C=CC=C[C@@]1(C)CCc1ccoc1)C(=O)OC2.
What is the InChIKey of (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one?
The InChIKey is YOTWCVLUMOQAFC-MBABXSBOSA-N. The full InChI is InChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/t15?,20-/m0/s1.
What are the key properties of (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one?
(7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one has a molecular weight of 312.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one is sourced from PubChem (CID 138113973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).