(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde

C20H26O4 — CID 12000425

IUPAC(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)C(=CC=C(C=O)C[C@@H]3O)[C@]12O
InChIInChI=1S/C20H26O4/c1-12(2)14-10-17(23)19(4)8-7-18(3)15(20(14,19)24)6-5-13(11-21)9-16(18)22/h5-6,10-12,16,22,24H,7-9H2,1-4H3/t16-,18+,19-,20+/m0/s1
InChIKeyKGWCGHWCRHXTPS-OJAHFUOMSA-N
MW330.42 g/mol
LogP2.51
Rot. Bonds2

About (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde

(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde (PubChem CID 12000425) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde.

Molecular Properties

Compound Name(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde
PubChem CID12000425
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)C(=CC=C(C=O)C[C@@H]3O)[C@]12O
InChIInChI=1S/C20H26O4/c1-12(2)14-10-17(23)19(4)8-7-18(3)15(20(14,19)24)6-5-13(11-21)9-16(18)22/h5-6,10-12,16,22,24H,7-9H2,1-4H3/t16-,18+,19-,20+/m0/s1
InChIKeyKGWCGHWCRHXTPS-OJAHFUOMSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.51
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 (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde?
The IUPAC name of (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde (CID 12000425) is (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde.
What is the SMILES notation for (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde?
The canonical SMILES for (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde is CC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)C(=CC=C(C=O)C[C@@H]3O)[C@]12O.
What is the InChIKey of (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde?
The InChIKey is KGWCGHWCRHXTPS-OJAHFUOMSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(2)14-10-17(23)19(4)8-7-18(3)15(20(14,19)24)6-5-13(11-21)9-16(18)22/h5-6,10-12,16,22,24H,7-9H2,1-4H3/t16-,18+,19-,20+/m0/s1.
What are the key properties of (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde?
(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde has a molecular weight of 330.42 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde is sourced from PubChem (CID 12000425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).