(2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde

C16H28O3 — CID 166892312

IUPAC(2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@]2(C)CC(C=O)C(O)C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H28O3/c1-10(2)12-6-7-16(5)8-11(9-17)13(18)15(3,4)14(16)19-12/h9-14,18H,6-8H2,1-5H3/t11?,12-,13?,14-,16-/m0/s1
InChIKeyZFNZPNMHNRSCGD-QLBVWECGSA-N
MW268.40 g/mol
LogP2.80
Rot. Bonds2

About (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde

(2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde (PubChem CID 166892312) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde.

Molecular Properties

Compound Name(2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde
PubChem CID166892312
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@]2(C)CC(C=O)C(O)C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H28O3/c1-10(2)12-6-7-16(5)8-11(9-17)13(18)15(3,4)14(16)19-12/h9-14,18H,6-8H2,1-5H3/t11?,12-,13?,14-,16-/m0/s1
InChIKeyZFNZPNMHNRSCGD-QLBVWECGSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2'R,8'aR)-4'a,8',8'-trimethyl-2'-propan-2-ylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]
CID 142407594
(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 152958258
4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 142407579
(2R,5S)-2,5-di(propan-2-yl)oxolane
CID 12641398
(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302234
1-methyl-3-propan-2-ylbicyclo[2.2.2]octan-2-ol
CID 57220355
2,7-di(propan-2-yl)-1,6-dioxaspiro[4.4]nonane
CID 134997635
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
CID 163049287
(2S,3R,6R)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-2-ol
CID 131156042
2,6-di(propan-2-yl)oxane
CID 58987631
1-[(1S)-2,2-dimethylcyclopropyl]-2-methylpropan-1-one
CID 90129359
2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
CID 135272626

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde?
The IUPAC name of (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde (CID 166892312) is (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde.
What is the SMILES notation for (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde?
The canonical SMILES for (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde is CC(C)[C@@H]1CC[C@@]2(C)CC(C=O)C(O)C(C)(C)[C@@H]2O1.
What is the InChIKey of (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde?
The InChIKey is ZFNZPNMHNRSCGD-QLBVWECGSA-N. The full InChI is InChI=1S/C16H28O3/c1-10(2)12-6-7-16(5)8-11(9-17)13(18)15(3,4)14(16)19-12/h9-14,18H,6-8H2,1-5H3/t11?,12-,13?,14-,16-/m0/s1.
What are the key properties of (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde?
(2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde has a molecular weight of 268.40 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde is sourced from PubChem (CID 166892312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).