(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C30H42O5 — CID 18632356

IUPAC(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCC#CCC1([C@@H](C#C[C@H]2[C@H]3CC(=O)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C30H42O5/c1-2-3-6-14-30(15-9-16-30)27(35-29-11-5-8-18-33-29)13-12-24-25-21-23(31)19-22(25)20-26(24)34-28-10-4-7-17-32-28/h22,24-29H,2,4-5,7-11,14-21H2,1H3/t22-,24-,25-,26+,27+,28?,29?/m0/s1
InChIKeyXWHYSVPUOVLJHP-BIRIQZQMSA-N
MW482.66 g/mol
LogP5.40
Rot. Bonds6

About (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 18632356) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID18632356
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCC#CCC1([C@@H](C#C[C@H]2[C@H]3CC(=O)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C30H42O5/c1-2-3-6-14-30(15-9-16-30)27(35-29-11-5-8-18-33-29)13-12-24-25-21-23(31)19-22(25)20-26(24)34-28-10-4-7-17-32-28/h22,24-29H,2,4-5,7-11,14-21H2,1H3/t22-,24-,25-,26+,27+,28?,29?/m0/s1
InChIKeyXWHYSVPUOVLJHP-BIRIQZQMSA-N
XLogP5.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 18632356) is (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCC#CCC1([C@@H](C#C[C@H]2[C@H]3CC(=O)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is XWHYSVPUOVLJHP-BIRIQZQMSA-N. The full InChI is InChI=1S/C30H42O5/c1-2-3-6-14-30(15-9-16-30)27(35-29-11-5-8-18-33-29)13-12-24-25-21-23(31)19-22(25)20-26(24)34-28-10-4-7-17-32-28/h22,24-29H,2,4-5,7-11,14-21H2,1H3/t22-,24-,25-,26+,27+,28?,29?/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 482.66 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 18632356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).