(4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

C20H30O3 — CID 127040995

IUPAC(4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)CC(O)[C@]3(C=O)CC[C@@H]12
InChIInChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17?,19-,20-/m0/s1
InChIKeyUDKRLAJJSYRYRU-VQIQGZIGSA-N
MW318.46 g/mol
LogP3.69
Rot. Bonds2

About (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

(4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde (PubChem CID 127040995) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde.

Molecular Properties

Compound Name(4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
PubChem CID127040995
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)CC(O)[C@]3(C=O)CC[C@@H]12
InChIInChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17?,19-,20-/m0/s1
InChIKeyUDKRLAJJSYRYRU-VQIQGZIGSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
The IUPAC name of (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde (CID 127040995) is (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde.
What is the SMILES notation for (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
The canonical SMILES for (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde is CC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)CC(O)[C@]3(C=O)CC[C@@H]12.
What is the InChIKey of (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
The InChIKey is UDKRLAJJSYRYRU-VQIQGZIGSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17?,19-,20-/m0/s1.
What are the key properties of (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde?
(4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde is sourced from PubChem (CID 127040995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).