(1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol

C20H32O4 — CID 146683196

IUPAC(1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
SMILESCCCCCC=CC1=C(CC)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O
InChIInChI=1S/C20H32O4/c1-5-7-8-9-10-11-14-13(6-2)17-20(18(24-20)16(14)22)12-15(21)19(3,4)23-17/h10-11,15-18,21-22H,5-9,12H2,1-4H3/t15-,16+,17-,18-,20+/m1/s1
InChIKeyRPEQSKPEWZMDDW-LYYGHALDSA-N
MW336.47 g/mol
LogP3.27
Rot. Bonds6

About (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol

(1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol (PubChem CID 146683196) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol.

Molecular Properties

Compound Name(1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
PubChem CID146683196
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
SMILESCCCCCC=CC1=C(CC)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O
InChIInChI=1S/C20H32O4/c1-5-7-8-9-10-11-14-13(6-2)17-20(18(24-20)16(14)22)12-15(21)19(3,4)23-17/h10-11,15-18,21-22H,5-9,12H2,1-4H3/t15-,16+,17-,18-,20+/m1/s1
InChIKeyRPEQSKPEWZMDDW-LYYGHALDSA-N
XLogP3.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
The IUPAC name of (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol (CID 146683196) is (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol.
What is the SMILES notation for (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
The canonical SMILES for (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol is CCCCCC=CC1=C(CC)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O.
What is the InChIKey of (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
The InChIKey is RPEQSKPEWZMDDW-LYYGHALDSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-7-8-9-10-11-14-13(6-2)17-20(18(24-20)16(14)22)12-15(21)19(3,4)23-17/h10-11,15-18,21-22H,5-9,12H2,1-4H3/t15-,16+,17-,18-,20+/m1/s1.
What are the key properties of (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol?
(1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol has a molecular weight of 336.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,4aR,7R,8aS)-4-ethyl-3-hept-1-enyl-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol is sourced from PubChem (CID 146683196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).