4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one

C27H41NO5 — CID 90665363

IUPAC4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one
SMILESCOc1cc(OC)c2c(c1)N(CCCCCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2
InChIInChI=1S/C27H41NO5/c1-20-13-15-27(32-20)14-10-12-21(33-27)11-8-6-4-5-7-9-16-28-24-17-22(30-2)18-25(31-3)23(24)19-26(28)29/h17-18,20-21H,4-16,19H2,1-3H3/t20-,21-,27+/m0/s1
InChIKeyFWQRTBMMVKACQB-NOMHHCBYSA-N
MW459.63 g/mol
LogP5.79
Rot. Bonds11

About 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one

4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one (PubChem CID 90665363) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one.

Molecular Properties

Compound Name4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one
PubChem CID90665363
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Name4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one
SMILESCOc1cc(OC)c2c(c1)N(CCCCCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2
InChIInChI=1S/C27H41NO5/c1-20-13-15-27(32-20)14-10-12-21(33-27)11-8-6-4-5-7-9-16-28-24-17-22(30-2)18-25(31-3)23(24)19-26(28)29/h17-18,20-21H,4-16,19H2,1-3H3/t20-,21-,27+/m0/s1
InChIKeyFWQRTBMMVKACQB-NOMHHCBYSA-N
XLogP5.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.79
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 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one?
The IUPAC name of 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one (CID 90665363) is 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one.
What is the SMILES notation for 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one?
The canonical SMILES for 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one is COc1cc(OC)c2c(c1)N(CCCCCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2.
What is the InChIKey of 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one?
The InChIKey is FWQRTBMMVKACQB-NOMHHCBYSA-N. The full InChI is InChI=1S/C27H41NO5/c1-20-13-15-27(32-20)14-10-12-21(33-27)11-8-6-4-5-7-9-16-28-24-17-22(30-2)18-25(31-3)23(24)19-26(28)29/h17-18,20-21H,4-16,19H2,1-3H3/t20-,21-,27+/m0/s1.
What are the key properties of 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one?
4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one has a molecular weight of 459.63 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one is sourced from PubChem (CID 90665363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).