(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one

C24H34O5 — CID 58535226

IUPAC(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(C)cc2c1C(=O)O[C@@H]2CCCCCC1CCCC2(CC[C@@H](C)O2)O1
InChIInChI=1S/C24H34O5/c1-16-14-19-20(27-23(25)22(19)21(15-16)26-3)10-6-4-5-8-18-9-7-12-24(29-18)13-11-17(2)28-24/h14-15,17-18,20H,4-13H2,1-3H3/t17-,18?,20-,24?/m1/s1
InChIKeyNOWUNHCMMMFBDS-SZEGHVBPSA-N
MW402.53 g/mol
LogP5.63
Rot. Bonds7

About (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one

(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one (PubChem CID 58535226) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
PubChem CID58535226
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(C)cc2c1C(=O)O[C@@H]2CCCCCC1CCCC2(CC[C@@H](C)O2)O1
InChIInChI=1S/C24H34O5/c1-16-14-19-20(27-23(25)22(19)21(15-16)26-3)10-6-4-5-8-18-9-7-12-24(29-18)13-11-17(2)28-24/h14-15,17-18,20H,4-13H2,1-3H3/t17-,18?,20-,24?/m1/s1
InChIKeyNOWUNHCMMMFBDS-SZEGHVBPSA-N
XLogP5.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one (CID 58535226) is (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one is COc1cc(C)cc2c1C(=O)O[C@@H]2CCCCCC1CCCC2(CC[C@@H](C)O2)O1.
What is the InChIKey of (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one?
The InChIKey is NOWUNHCMMMFBDS-SZEGHVBPSA-N. The full InChI is InChI=1S/C24H34O5/c1-16-14-19-20(27-23(25)22(19)21(15-16)26-3)10-6-4-5-8-18-9-7-12-24(29-18)13-11-17(2)28-24/h14-15,17-18,20H,4-13H2,1-3H3/t17-,18?,20-,24?/m1/s1.
What are the key properties of (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one?
(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one has a molecular weight of 402.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 58535226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).