(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde

C16H20O4 — CID 46900275

IUPAC(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde
SMILESCC1(C)Oc2cc(C=O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIInChI=1S/C16H20O4/c1-16(2)12-4-3-10(18)7-11(12)15-13(19)5-9(8-17)6-14(15)20-16/h5-6,8,10-12,18-19H,3-4,7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyNYYAHIOAOITQKV-QJPTWQEYSA-N
MW276.33 g/mol
LogP2.62
Rot. Bonds1

About (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde

(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde (PubChem CID 46900275) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde.

Molecular Properties

Compound Name(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde
PubChem CID46900275
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde
SMILESCC1(C)Oc2cc(C=O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIInChI=1S/C16H20O4/c1-16(2)12-4-3-10(18)7-11(12)15-13(19)5-9(8-17)6-14(15)20-16/h5-6,8,10-12,18-19H,3-4,7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyNYYAHIOAOITQKV-QJPTWQEYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde?
The IUPAC name of (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde (CID 46900275) is (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde.
What is the SMILES notation for (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde?
The canonical SMILES for (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde is CC1(C)Oc2cc(C=O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21.
What is the InChIKey of (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde?
The InChIKey is NYYAHIOAOITQKV-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2)12-4-3-10(18)7-11(12)15-13(19)5-9(8-17)6-14(15)20-16/h5-6,8,10-12,18-19H,3-4,7H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde?
(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde has a molecular weight of 276.33 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde is sourced from PubChem (CID 46900275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).