(3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C27H42O5 — CID 70407738

IUPAC(3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)CC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-9-19(2)12-13-23(31-25-10-5-7-14-29-25)27-22-18-21(28)16-20(22)17-24(27)32-26-11-6-8-15-30-26/h3,13,19-20,22,24-27H,1,4-12,14-18H2,2H3/t19?,20-,22-,24-,25?,26?,27+/m1/s1
InChIKeyFMWCRBBPTUIEEK-REDBWXJISA-N
MW446.63 g/mol
LogP5.93
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70407738) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70407738
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)CC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-9-19(2)12-13-23(31-25-10-5-7-14-29-25)27-22-18-21(28)16-20(22)17-24(27)32-26-11-6-8-15-30-26/h3,13,19-20,22,24-27H,1,4-12,14-18H2,2H3/t19?,20-,22-,24-,25?,26?,27+/m1/s1
InChIKeyFMWCRBBPTUIEEK-REDBWXJISA-N
XLogP5.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Related Compounds

(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 10765292
(3aS,4R,5R,6aR)-4-[4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56984415
methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 57263057
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70557190
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586882
(1S,2R,3R,5S)-7(E)-(4-methoxycarbonylbutylidene)-2-[4(RS)-fluoro-3-oxooctyl]-3-tetrahydropyranyloxy-bicyclo[3.3.0]octane
CID 86745710
(3aS,4R,5R,6aR)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13066900
(3aS,4R,5R,6aR)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13279996
(4-methoxy-4-oxobutyl) (3aR,6aS)-2-(oxan-2-yloxy)-1-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
CID 18605461
(3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18610811
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18632359
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648334

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70407738) is (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CCCC(C)CC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is FMWCRBBPTUIEEK-REDBWXJISA-N. The full InChI is InChI=1S/C27H42O5/c1-3-4-9-19(2)12-13-23(31-25-10-5-7-14-29-25)27-22-18-21(28)16-20(22)17-24(27)32-26-11-6-8-15-30-26/h3,13,19-20,22,24-27H,1,4-12,14-18H2,2H3/t19?,20-,22-,24-,25?,26?,27+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 446.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[4-methyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70407738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).