(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one

C21H32O4 — CID 72704483

IUPAC(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(O)[C@]12CC1=C(O2)[C@H](O)CCC1=O
InChIInChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1
InChIKeyLWDAODLUJBKNKG-CTINQRGJSA-N
MW348.48 g/mol
LogP3.67
Rot. Bonds4

About (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one

(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one (PubChem CID 72704483) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one.

Molecular Properties

Compound Name(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one
PubChem CID72704483
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(O)[C@]12CC1=C(O2)[C@H](O)CCC1=O
InChIInChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1
InChIKeyLWDAODLUJBKNKG-CTINQRGJSA-N
XLogP3.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one?
The IUPAC name of (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one (CID 72704483) is (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one.
What is the SMILES notation for (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one?
The canonical SMILES for (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one is CC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(O)[C@]12CC1=C(O2)[C@H](O)CCC1=O.
What is the InChIKey of (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one?
The InChIKey is LWDAODLUJBKNKG-CTINQRGJSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1.
What are the key properties of (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one?
(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one has a molecular weight of 348.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one is sourced from PubChem (CID 72704483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).