2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde

C20H34O2 — CID 101063633

IUPAC2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)(CC=O)CC[C@@H]21
InChIInChI=1S/C20H34O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h14-16H,6-13H2,1-5H3/t15-,16+,18-,19-,20+/m1/s1
InChIKeyCWHLCNVHWBLZRV-LHDHZVESSA-N
MW306.49 g/mol
LogP5.15
Rot. Bonds2

About 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde

2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde (PubChem CID 101063633) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
PubChem CID101063633
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)(CC=O)CC[C@@H]21
InChIInChI=1S/C20H34O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h14-16H,6-13H2,1-5H3/t15-,16+,18-,19-,20+/m1/s1
InChIKeyCWHLCNVHWBLZRV-LHDHZVESSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde with MolForge

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Related Compounds

2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 14830297
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
(3S,4aS,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 10039893
(3S,4aR,6aR,10aR,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 11872219
(3R,4aR,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134450924
(3-ethenyl-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)methanol
CID 14287244
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
2-(2,6,6-trimethyloxan-2-yl)acetaldehyde
CID 88884784
2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
CID 162957607

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde?
The IUPAC name of 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde (CID 101063633) is 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)(CC=O)CC[C@@H]21.
What is the InChIKey of 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde?
The InChIKey is CWHLCNVHWBLZRV-LHDHZVESSA-N. The full InChI is InChI=1S/C20H34O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h14-16H,6-13H2,1-5H3/t15-,16+,18-,19-,20+/m1/s1.
What are the key properties of 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde?
2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde has a molecular weight of 306.49 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde is sourced from PubChem (CID 101063633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).